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IBS-ZINC00492774

 MMsINC code: MMs01738743
Type: Neutral
Formula: C19H27NO4
SMILES:   O1N=C(CC1C(OC)=O)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C19H27NO4/c1-18(2,3)12-8-11(9-13(16(12)21)19(4,5)6)14-10-15(24-20-14)17(22)23-7/h8-9,15,21H,10H2,1-7H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.428 g/mol  logS: -5.40658  SlogP: 3.6532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729926  Sterimol/B1: 2.17384  Sterimol/B2: 3.6491  Sterimol/B3: 3.6944
  Sterimol/B4: 9.43421  Sterimol/L: 15.911 
 
 Surface and Volume Properties
  Accessible surface: 602.704  Positive charged surface: 407.053  Negative charged surface: 195.651  Volume: 335.625
  Hydrophobic surface: 397.768  Hydrophilic surface: 204.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.